============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 15 0.840 1.228 -20.530 4.479 -99.200 -91.000 PHE 24 1.000 -0.953 4.180 2.622 -99.200 -91.000 HIS 41 0.900 -10.750 11.722 2.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2osgA7 MET 1 HA -0.01 -0.03 0.13 -0.75 4.52 3.86 2osgA7 MET 1 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.14 2osgA7 MET 1 HB3 -0.01 -0.02 0.16 -0.04 2.03 2.12 2osgA7 MET 1 HG2 -0.01 0.00 0.05 -0.04 2.63 2.62 2osgA7 MET 1 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 2osgA7 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2osgA7 ILE 2 H -0.01 0.25 0.14 -0.55 8.25 8.08 2osgA7 ILE 2 HA -0.01 0.15 0.89 -0.75 4.18 4.46 2osgA7 ILE 2 HB -0.01 0.00 0.07 -0.04 1.89 1.92 2osgA7 ILE 2 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.39 2osgA7 ILE 2 HG13 -0.01 0.01 0.06 -0.04 1.21 1.23 2osgA7 ILE 2 HG23 -0.01 0.04 -0.13 -0.04 0.93 0.79 2osgA7 ILE 2 HD13 -0.01 -0.01 -0.28 -0.04 0.88 0.55 2osgA7 GLY 3 H -0.01 0.19 0.17 -0.55 8.43 8.23 2osgA7 GLY 3 HA2 -0.02 0.20 0.94 -0.51 4.01 4.62 2osgA7 GLY 3 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 2osgA7 VAL 4 H -0.03 0.22 0.16 -0.55 8.24 8.04 2osgA7 VAL 4 HA -0.01 0.17 0.91 -0.75 4.13 4.44 2osgA7 VAL 4 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 2osgA7 VAL 4 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2osgA7 VAL 4 HG23 -0.01 0.00 -0.24 -0.04 0.95 0.66 2osgA7 LEU 5 H -0.01 0.21 0.09 -0.55 8.37 8.10 2osgA7 LEU 5 HA -0.03 0.16 0.89 -0.75 4.35 4.60 2osgA7 LEU 5 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.67 2osgA7 LEU 5 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 2osgA7 LEU 5 HG -0.01 0.01 -0.05 -0.04 1.64 1.55 2osgA7 LEU 5 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 2osgA7 LEU 5 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 2osgA7 LEU 6 H -0.07 0.23 0.11 -0.55 8.37 8.09 2osgA7 LEU 6 HA 0.04 0.16 0.90 -0.75 4.35 4.69 2osgA7 LEU 6 HB2 -0.02 -0.00 -0.07 -0.04 1.64 1.51 2osgA7 LEU 6 HB3 -0.14 -0.02 0.09 -0.04 1.64 1.53 2osgA7 LEU 6 HG 0.25 0.10 -0.23 -0.04 1.64 1.72 2osgA7 LEU 6 HD13 0.06 0.00 0.00 -0.04 0.93 0.95 2osgA7 LEU 6 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 2osgA7 MET 7 H 0.10 0.19 0.14 -0.55 8.47 8.35 2osgA7 MET 7 HA 0.25 0.15 0.85 -0.75 4.52 5.01 2osgA7 MET 7 HB2 0.06 0.07 -0.09 -0.04 2.15 2.15 2osgA7 MET 7 HB3 0.07 0.02 0.02 -0.04 2.03 2.10 2osgA7 MET 7 HG2 0.05 -0.02 0.10 -0.04 2.63 2.73 2osgA7 MET 7 HG3 0.04 0.03 -0.02 -0.04 2.56 2.56 2osgA7 MET 7 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 2osgA7 LYS 8 H 0.05 0.15 0.15 -0.55 8.42 8.22 2osgA7 LYS 8 HA -0.14 0.17 0.76 -0.75 4.32 4.35 2osgA7 LYS 8 HB2 -0.99 0.02 -0.03 -0.04 1.87 0.83 2osgA7 LYS 8 HB3 -0.26 0.00 0.09 -0.04 1.79 1.59 2osgA7 LYS 8 HG2 -0.18 -0.17 -0.11 -0.04 1.46 0.97 2osgA7 LYS 8 HG3 -0.38 0.10 -0.12 -0.04 1.46 1.01 2osgA7 LYS 8 HD2 -0.16 -0.01 -0.05 -0.04 1.69 1.43 2osgA7 LYS 8 HD3 -0.15 -0.09 -0.03 -0.04 1.68 1.37 2osgA7 LYS 8 HE2 -0.15 0.16 -0.06 -0.04 2.99 2.90 2osgA7 LYS 8 HE3 -0.39 0.07 -0.40 -0.04 2.99 2.23 2osgA7 SER 9 H -0.07 0.20 0.01 -0.55 8.46 8.05 2osgA7 SER 9 HA -0.04 0.07 0.54 -0.75 4.49 4.30 2osgA7 SER 9 HB2 -0.01 0.01 -0.15 -0.04 3.95 3.76 2osgA7 SER 9 HB3 -0.01 0.02 0.18 -0.04 3.93 4.08 2osgA7 ARG 10 H -0.06 0.04 0.05 -0.55 8.46 7.93 2osgA7 ARG 10 HA -0.02 0.18 0.53 -0.75 4.34 4.28 2osgA7 ARG 10 HB2 -0.04 -0.12 -0.23 -0.04 1.90 1.48 2osgA7 ARG 10 HB3 -0.03 0.05 0.08 -0.04 1.80 1.86 2osgA7 ARG 10 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 2osgA7 ARG 10 HG3 -0.02 0.06 0.19 -0.04 1.67 1.86 2osgA7 ARG 10 HD2 -0.02 -0.07 -0.18 -0.04 3.22 2.92 2osgA7 ARG 10 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2osgA7 ALA 11 H -0.04 0.01 0.06 -0.55 8.40 7.89 2osgA7 ALA 11 HA -0.03 0.00 0.35 -0.75 4.34 3.90 2osgA7 ALA 11 HB3 -0.02 0.05 0.04 -0.04 1.41 1.44 2osgA7 ASN 12 H -0.06 0.09 0.03 -0.55 8.53 8.04 2osgA7 ASN 12 HA -0.03 0.18 0.70 -0.75 4.76 4.85 2osgA7 ASN 12 HB2 -0.08 -0.13 -0.21 -0.04 2.88 2.43 2osgA7 ASN 12 HB3 -0.05 0.11 -0.07 -0.04 2.79 2.73 2osgA7 ASN 12 HD21 -0.02 -0.11 0.15 -0.04 7.03 7.00 2osgA7 ASN 12 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72 2osgA7 GLU 13 H -0.03 0.20 0.10 -0.55 8.60 8.32 2osgA7 GLU 13 HA -0.03 0.06 0.80 -0.75 4.29 4.37 2osgA7 GLU 13 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 2osgA7 GLU 13 HB3 -0.01 0.02 0.18 -0.04 1.99 2.15 2osgA7 GLU 13 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 2osgA7 GLU 13 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2osgA7 GLU 14 H -0.04 0.14 0.13 -0.55 8.60 8.28 2osgA7 GLU 14 HA 0.03 0.02 0.37 -0.75 4.29 3.96 2osgA7 GLU 14 HB2 0.02 0.01 -0.26 -0.04 2.09 1.82 2osgA7 GLU 14 HB3 0.03 0.09 0.15 -0.04 1.99 2.22 2osgA7 GLU 14 HG2 0.13 -0.24 0.19 -0.04 2.34 2.39 2osgA7 GLU 14 HG3 0.07 0.06 0.08 -0.04 2.34 2.52 2osgA7 TYR 15 H 0.29 0.13 0.14 -0.55 8.29 8.30 2osgA7 TYR 15 HA 0.00 0.13 0.39 -0.75 4.56 4.32 2osgA7 TYR 15 HB2 0.00 -0.05 0.09 -0.04 3.06 3.06 2osgA7 TYR 15 HB3 0.00 0.07 0.02 -0.04 2.98 3.02 2osgA7 TYR 15 HD2 0.00 -0.03 -0.01 -0.04 7.15 7.08 2osgA7 TYR 15 HE2 0.00 -0.01 -0.33 -0.04 6.85 6.47 2osgA7 GLY 16 H 0.09 -0.02 -0.29 -0.55 8.43 7.67 2osgA7 GLY 16 HA2 0.04 0.03 0.20 -0.51 4.01 3.77 2osgA7 GLY 16 HA3 0.04 0.18 0.51 -0.51 4.01 4.23 2osgA7 LEU 17 H 0.08 -0.03 -0.11 -0.55 8.37 7.76 2osgA7 LEU 17 HA 0.03 0.21 0.84 -0.75 4.35 4.67 2osgA7 LEU 17 HB2 0.04 -0.08 -0.04 -0.04 1.64 1.53 2osgA7 LEU 17 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 2osgA7 LEU 17 HG 0.01 0.04 -0.03 -0.04 1.64 1.61 2osgA7 LEU 17 HD13 0.03 0.02 -0.16 -0.04 0.93 0.78 2osgA7 LEU 17 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 2osgA7 ARG 18 H 0.02 0.24 0.09 -0.55 8.46 8.25 2osgA7 ARG 18 HA 0.02 0.12 0.79 -0.75 4.34 4.50 2osgA7 ARG 18 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 2osgA7 ARG 18 HB3 0.01 0.02 -0.05 -0.04 1.80 1.74 2osgA7 ARG 18 HG2 0.01 0.02 -0.07 -0.04 1.67 1.60 2osgA7 ARG 18 HG3 0.02 -0.01 -0.18 -0.04 1.67 1.46 2osgA7 ARG 18 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 2osgA7 ARG 18 HD3 0.01 0.00 -0.04 -0.04 3.22 3.16 2osgA7 LEU 19 H 0.01 0.20 0.15 -0.55 8.37 8.18 2osgA7 LEU 19 HA 0.01 0.12 0.87 -0.75 4.35 4.60 2osgA7 LEU 19 HB2 0.00 -0.02 0.15 -0.04 1.64 1.73 2osgA7 LEU 19 HB3 0.00 0.10 0.01 -0.04 1.64 1.71 2osgA7 LEU 19 HG -0.00 0.03 -0.04 -0.04 1.64 1.59 2osgA7 LEU 19 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.61 2osgA7 LEU 19 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 2osgA7 GLY 20 H 0.01 0.12 0.13 -0.55 8.43 8.14 2osgA7 GLY 20 HA2 0.01 0.20 0.79 -0.51 4.01 4.51 2osgA7 GLY 20 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2osgA7 SER 21 H 0.02 0.20 0.22 -0.55 8.46 8.35 2osgA7 SER 21 HA 0.04 0.18 0.76 -0.75 4.49 4.72 2osgA7 SER 21 HB2 0.04 0.02 -0.08 -0.04 3.95 3.89 2osgA7 SER 21 HB3 0.03 0.11 -0.02 -0.04 3.93 4.01 2osgA7 GLN 22 H 0.09 0.28 0.18 -0.55 8.47 8.47 2osgA7 GLN 22 HA 0.06 0.05 1.08 -0.75 4.36 4.79 2osgA7 GLN 22 HB2 0.09 0.10 -0.01 -0.04 2.15 2.28 2osgA7 GLN 22 HB3 0.05 0.02 -0.02 -0.04 2.02 2.02 2osgA7 GLN 22 HG2 0.07 -0.09 0.05 -0.04 2.40 2.40 2osgA7 GLN 22 HG3 0.12 0.03 -0.03 -0.04 2.39 2.47 2osgA7 GLN 22 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2osgA7 GLN 22 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2osgA7 ILE 23 H 0.05 0.56 0.36 -0.55 8.25 8.67 2osgA7 ILE 23 HA -0.04 0.04 0.74 -0.75 4.18 4.17 2osgA7 ILE 23 HB 0.01 0.14 0.25 -0.04 1.89 2.24 2osgA7 ILE 23 HG12 -0.03 -0.03 -0.21 -0.04 1.49 1.18 2osgA7 ILE 23 HG13 0.01 -0.03 -0.16 -0.04 1.21 0.99 2osgA7 ILE 23 HG23 -0.08 -0.02 -0.07 -0.04 0.93 0.73 2osgA7 ILE 23 HD13 -0.02 -0.04 -0.19 -0.04 0.88 0.59 2osgA7 PHE 24 H -0.36 0.17 0.21 -0.55 8.34 7.80 2osgA7 PHE 24 HA 0.01 0.25 0.99 -0.75 4.62 5.11 2osgA7 PHE 24 HB2 0.01 -0.05 -0.41 -0.04 3.15 2.65 2osgA7 PHE 24 HB3 0.01 -0.03 -0.40 -0.04 3.06 2.60 2osgA7 PHE 24 HD2 0.00 0.08 -0.27 -0.04 7.28 7.05 2osgA7 PHE 24 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 2osgA7 PHE 24 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.26 2osgA7 VAL 25 H 0.22 0.40 0.10 -0.55 8.24 8.41 2osgA7 VAL 25 HA -0.02 0.09 0.56 -0.75 4.13 4.01 2osgA7 VAL 25 HB 0.09 -0.02 0.01 -0.04 2.12 2.16 2osgA7 VAL 25 HG13 0.02 0.01 -0.32 -0.04 0.97 0.64 2osgA7 VAL 25 HG23 0.05 0.03 -0.11 -0.04 0.95 0.88 2osgA7 LYS 26 H -0.12 0.25 0.17 -0.55 8.42 8.16 2osgA7 LYS 26 HA 0.18 0.10 0.41 -0.75 4.32 4.26 2osgA7 LYS 26 HB2 -0.22 0.04 0.13 -0.04 1.87 1.78 2osgA7 LYS 26 HB3 -0.05 -0.01 0.12 -0.04 1.79 1.80 2osgA7 LYS 26 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.38 2osgA7 LYS 26 HG3 0.07 0.03 -0.02 -0.04 1.46 1.49 2osgA7 LYS 26 HD2 -0.16 -0.01 -0.03 -0.04 1.69 1.45 2osgA7 LYS 26 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.58 2osgA7 LYS 26 HE2 0.44 0.01 -0.01 -0.04 2.99 3.38 2osgA7 LYS 26 HE3 0.13 -0.00 -0.01 -0.04 2.99 3.07 2osgA7 GLU 27 H -0.02 0.15 0.01 -0.55 8.60 8.20 2osgA7 GLU 27 HA 0.00 0.10 0.51 -0.75 4.29 4.15 2osgA7 GLU 27 HB2 0.01 0.14 -0.17 -0.04 2.09 2.03 2osgA7 GLU 27 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.85 2osgA7 GLU 27 HG2 -0.01 0.07 -0.25 -0.04 2.34 2.11 2osgA7 GLU 27 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 2osgA7 MET 28 H -0.01 0.20 0.08 -0.55 8.47 8.19 2osgA7 MET 28 HA -0.01 0.20 0.93 -0.75 4.52 4.88 2osgA7 MET 28 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.12 2osgA7 MET 28 HB3 -0.00 0.02 -0.06 -0.04 2.03 1.95 2osgA7 MET 28 HG2 -0.01 0.03 -0.08 -0.04 2.63 2.53 2osgA7 MET 28 HG3 -0.02 0.01 -0.00 -0.04 2.56 2.51 2osgA7 MET 28 HE3 -0.03 0.05 -0.06 -0.04 2.10 2.02 2osgA7 THR 29 H -0.01 0.10 0.14 -0.55 8.28 7.96 2osgA7 THR 29 HA -0.01 0.08 0.45 -0.75 4.39 4.16 2osgA7 THR 29 HB -0.01 0.04 0.11 -0.04 4.32 4.42 2osgA7 THR 29 HG23 -0.00 -0.03 0.05 -0.04 1.22 1.20 2osgA7 ARG 30 H -0.01 0.13 0.18 -0.55 8.46 8.21 2osgA7 ARG 30 HA -0.01 0.04 0.49 -0.75 4.34 4.11 2osgA7 ARG 30 HB2 -0.01 0.03 0.15 -0.04 1.90 2.04 2osgA7 ARG 30 HB3 -0.00 0.04 0.01 -0.04 1.80 1.81 2osgA7 ARG 30 HG2 -0.00 0.04 0.00 -0.04 1.67 1.67 2osgA7 ARG 30 HG3 -0.00 -0.14 0.13 -0.04 1.67 1.61 2osgA7 ARG 30 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 2osgA7 ARG 30 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 2osgA7 THR 31 H -0.00 0.14 0.15 -0.55 8.28 8.02 2osgA7 THR 31 HA -0.00 0.05 0.31 -0.75 4.39 4.00 2osgA7 THR 31 HB -0.00 0.07 0.22 -0.04 4.32 4.56 2osgA7 THR 31 HG23 0.00 0.01 0.06 -0.04 1.22 1.24 2osgA7 GLY 32 H -0.00 0.01 -0.29 -0.55 8.43 7.60 2osgA7 GLY 32 HA2 -0.00 0.30 0.68 -0.51 4.01 4.47 2osgA7 GLY 32 HA3 -0.00 -0.03 0.30 -0.51 4.01 3.77 2osgA7 LEU 33 H 0.00 0.18 0.18 -0.55 8.37 8.18 2osgA7 LEU 33 HA 0.00 0.23 0.66 -0.75 4.35 4.49 2osgA7 LEU 33 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 2osgA7 LEU 33 HB3 0.00 0.07 0.10 -0.04 1.64 1.77 2osgA7 LEU 33 HG 0.00 -0.06 0.02 -0.04 1.64 1.56 2osgA7 LEU 33 HD13 0.00 0.02 0.07 -0.04 0.93 0.97 2osgA7 LEU 33 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 2osgA7 ALA 34 H 0.00 0.07 0.07 -0.55 8.40 8.00 2osgA7 ALA 34 HA 0.01 0.13 0.57 -0.75 4.34 4.30 2osgA7 ALA 34 HB3 0.01 0.05 0.07 -0.04 1.41 1.49 2osgA7 THR 35 H 0.00 0.01 -0.25 -0.55 8.28 7.49 2osgA7 THR 35 HA 0.01 0.18 0.52 -0.75 4.39 4.34 2osgA7 THR 35 HB 0.00 0.01 -0.03 -0.04 4.32 4.27 2osgA7 THR 35 HG23 -0.01 0.02 0.03 -0.04 1.22 1.23 2osgA7 LYS 36 H 0.01 0.10 -0.42 -0.55 8.42 7.55 2osgA7 LYS 36 HA 0.01 0.06 0.34 -0.75 4.32 3.97 2osgA7 LYS 36 HB2 0.00 0.28 0.14 -0.04 1.87 2.26 2osgA7 LYS 36 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 2osgA7 LYS 36 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 2osgA7 LYS 36 HG3 0.01 -0.01 0.06 -0.04 1.46 1.47 2osgA7 LYS 36 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2osgA7 LYS 36 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2osgA7 LYS 36 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2osgA7 LYS 36 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2osgA7 ASP 37 H 0.01 0.07 -0.40 -0.55 8.40 7.53 2osgA7 ASP 37 HA 0.01 0.21 0.79 -0.75 4.63 4.88 2osgA7 ASP 37 HB2 0.01 0.00 0.09 -0.04 2.71 2.78 2osgA7 ASP 37 HB3 0.01 0.00 -0.06 -0.04 2.70 2.61 2osgA7 GLY 38 H 0.02 0.18 -0.12 -0.55 8.43 7.97 2osgA7 GLY 38 HA2 0.05 0.04 0.34 -0.51 4.01 3.93 2osgA7 GLY 38 HA3 0.05 0.10 0.44 -0.51 4.01 4.10 2osgA7 ASN 39 H 0.03 0.07 0.09 -0.55 8.53 8.18 2osgA7 ASN 39 HA 0.03 0.20 0.56 -0.75 4.76 4.80 2osgA7 ASN 39 HB2 0.02 0.03 -0.00 -0.04 2.88 2.89 2osgA7 ASN 39 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 2osgA7 ASN 39 HD21 0.02 0.06 -0.11 -0.04 7.03 6.97 2osgA7 ASN 39 HD22 0.02 -0.05 0.00 -0.04 7.74 7.67 2osgA7 LEU 40 H 0.04 0.02 0.05 -0.55 8.37 7.93 2osgA7 LEU 40 HA 0.07 0.21 0.84 -0.75 4.35 4.72 2osgA7 LEU 40 HB2 0.03 -0.09 0.06 -0.04 1.64 1.60 2osgA7 LEU 40 HB3 0.05 0.01 -0.15 -0.04 1.64 1.51 2osgA7 LEU 40 HG 0.03 0.01 -0.21 -0.04 1.64 1.43 2osgA7 LEU 40 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 2osgA7 LEU 40 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 2osgA7 HIS 41 H 0.15 0.19 0.08 -0.55 8.41 8.29 2osgA7 HIS 41 HA 0.02 0.13 0.69 -0.75 4.63 4.71 2osgA7 HIS 41 HB2 0.01 0.05 0.04 -0.04 3.26 3.32 2osgA7 HIS 41 HB3 0.01 0.02 -0.12 -0.04 3.20 3.07 2osgA7 HIS 41 HD2 0.01 0.05 -0.16 -0.04 6.97 6.82 2osgA7 HIS 41 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 2osgA7 GLU 42 H -0.18 0.14 0.10 -0.55 8.60 8.12 2osgA7 GLU 42 HA 0.05 0.07 0.37 -0.75 4.29 4.03 2osgA7 GLU 42 HB2 -0.10 -0.05 0.18 -0.04 2.09 2.08 2osgA7 GLU 42 HB3 0.01 0.15 0.05 -0.04 1.99 2.16 2osgA7 GLU 42 HG2 0.01 0.13 -0.23 -0.04 2.34 2.20 2osgA7 GLU 42 HG3 -0.02 -0.09 -0.08 -0.04 2.34 2.11 2osgA7 GLY 43 H 0.20 0.30 0.39 -0.55 8.43 8.76 2osgA7 GLY 43 HA2 0.09 -0.04 0.25 -0.51 4.01 3.80 2osgA7 GLY 43 HA3 -0.01 0.19 0.83 -0.51 4.01 4.51 2osgA7 ASP 44 H 0.12 0.62 0.12 -0.55 8.40 8.71 2osgA7 ASP 44 HA 0.04 0.07 0.51 -0.75 4.63 4.50 2osgA7 ASP 44 HB2 0.10 0.01 0.10 -0.04 2.71 2.89 2osgA7 ASP 44 HB3 0.09 -0.09 0.13 -0.04 2.70 2.79 2osgA7 ILE 45 H 0.03 0.16 0.17 -0.55 8.25 8.07 2osgA7 ILE 45 HA 0.15 0.06 0.42 -0.75 4.18 4.06 2osgA7 ILE 45 HB 0.05 0.02 -0.04 -0.04 1.89 1.88 2osgA7 ILE 45 HG12 0.01 0.01 0.15 -0.04 1.49 1.61 2osgA7 ILE 45 HG13 0.03 -0.02 0.22 -0.04 1.21 1.40 2osgA7 ILE 45 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 2osgA7 ILE 45 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 2osgA7 ILE 46 H 0.10 0.63 0.46 -0.55 8.25 8.89 2osgA7 ILE 46 HA 0.04 0.09 0.73 -0.75 4.18 4.28 2osgA7 ILE 46 HB 0.03 0.08 0.11 -0.04 1.89 2.07 2osgA7 ILE 46 HG12 0.05 -0.04 -0.07 -0.04 1.49 1.39 2osgA7 ILE 46 HG13 0.07 0.07 0.16 -0.04 1.21 1.47 2osgA7 ILE 46 HG23 0.02 -0.06 -0.06 -0.04 0.93 0.78 2osgA7 ILE 46 HD13 0.01 -0.04 -0.20 -0.04 0.88 0.61 2osgA7 LEU 47 H 0.02 0.83 0.35 -0.55 8.37 9.03 2osgA7 LEU 47 HA 0.02 0.13 0.71 -0.75 4.35 4.45 2osgA7 LEU 47 HB2 0.02 -0.02 -0.21 -0.04 1.64 1.39 2osgA7 LEU 47 HB3 0.01 -0.05 -0.27 -0.04 1.64 1.30 2osgA7 LEU 47 HG 0.01 -0.04 -0.07 -0.04 1.64 1.50 2osgA7 LEU 47 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2osgA7 LEU 47 HD23 0.01 0.00 -0.19 -0.04 0.89 0.66 2osgA7 LYS 48 H 0.01 0.25 0.19 -0.55 8.42 8.33 2osgA7 LYS 48 HA 0.01 0.22 0.68 -0.75 4.32 4.47 2osgA7 LYS 48 HB2 0.01 -0.06 -0.23 -0.04 1.87 1.55 2osgA7 LYS 48 HB3 0.01 -0.08 -0.23 -0.04 1.79 1.44 2osgA7 LYS 48 HG2 0.01 0.11 -0.63 -0.04 1.46 0.91 2osgA7 LYS 48 HG3 0.01 0.05 -0.19 -0.04 1.46 1.29 2osgA7 LYS 48 HD2 0.00 -0.06 -0.23 -0.04 1.69 1.36 2osgA7 LYS 48 HD3 0.00 0.05 -0.44 -0.04 1.68 1.25 2osgA7 LYS 48 HE2 0.00 0.02 -0.12 -0.04 2.99 2.85 2osgA7 LYS 48 HE3 0.01 -0.01 -0.15 -0.04 2.99 2.80 2osgA7 ILE 49 H 0.00 0.98 0.19 -0.55 8.25 8.87 2osgA7 ILE 49 HA 0.00 0.35 1.01 -0.75 4.18 4.79 2osgA7 ILE 49 HB -0.00 0.02 0.07 -0.04 1.89 1.93 2osgA7 ILE 49 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 2osgA7 ILE 49 HG13 0.00 -0.11 -0.47 -0.04 1.21 0.59 2osgA7 ILE 49 HG23 -0.00 0.05 -0.08 -0.04 0.93 0.85 2osgA7 ILE 49 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 2osgA7 ASN 50 H 0.00 0.39 0.21 -0.55 8.53 8.59 2osgA7 ASN 50 HA 0.00 -0.02 0.38 -0.75 4.76 4.36 2osgA7 ASN 50 HB2 -0.00 -0.03 -0.12 -0.04 2.88 2.69 2osgA7 ASN 50 HB3 -0.00 0.13 0.21 -0.04 2.79 3.10 2osgA7 ASN 50 HD21 0.00 -0.33 0.17 -0.04 7.03 6.83 2osgA7 ASN 50 HD22 0.00 0.13 0.08 -0.04 7.74 7.91 2osgA7 GLY 51 H 0.00 0.03 -0.24 -0.55 8.43 7.68 2osgA7 GLY 51 HA2 0.00 -0.02 0.18 -0.51 4.01 3.67 2osgA7 GLY 51 HA3 0.00 0.12 0.38 -0.51 4.01 4.00 2osgA7 THR 52 H 0.00 0.17 -0.67 -0.55 8.28 7.23 2osgA7 THR 52 HA 0.00 0.14 0.93 -0.75 4.39 4.71 2osgA7 THR 52 HB -0.00 0.17 0.09 -0.04 4.32 4.54 2osgA7 THR 52 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 2osgA7 VAL 53 H 0.00 0.14 0.14 -0.55 8.24 7.98 2osgA7 VAL 53 HA 0.01 0.13 0.52 -0.75 4.13 4.03 2osgA7 VAL 53 HB 0.00 0.01 0.08 -0.04 2.12 2.17 2osgA7 VAL 53 HG13 0.01 0.04 0.16 -0.04 0.97 1.14 2osgA7 VAL 53 HG23 0.00 0.02 0.09 -0.04 0.95 1.02 2osgA7 THR 54 H 0.01 0.52 0.22 -0.55 8.28 8.48 2osgA7 THR 54 HA 0.00 0.15 0.78 -0.75 4.39 4.57 2osgA7 THR 54 HB 0.02 0.23 -0.20 -0.04 4.32 4.33 2osgA7 THR 54 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 2osgA7 GLU 55 H 0.01 0.14 0.03 -0.55 8.60 8.24 2osgA7 GLU 55 HA 0.03 0.11 1.15 -0.75 4.29 4.82 2osgA7 GLU 55 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 2osgA7 GLU 55 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 2osgA7 GLU 55 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2osgA7 GLU 55 HG3 0.03 0.03 0.25 -0.04 2.34 2.60 2osgA7 ASN 56 H 0.02 0.56 0.25 -0.55 8.53 8.82 2osgA7 ASN 56 HA 0.02 -0.03 0.39 -0.75 4.76 4.39 2osgA7 ASN 56 HB2 0.01 0.15 0.19 -0.04 2.88 3.19 2osgA7 ASN 56 HB3 0.01 -0.04 0.17 -0.04 2.79 2.89 2osgA7 ASN 56 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2osgA7 ASN 56 HD22 0.01 -0.15 0.14 -0.04 7.74 7.71 2osgA7 MET 57 H 0.01 -0.08 -1.10 -0.55 8.47 6.75 2osgA7 MET 57 HA 0.00 0.10 0.32 -0.75 4.52 4.19 2osgA7 MET 57 HB2 0.00 -0.04 -0.25 -0.04 2.15 1.82 2osgA7 MET 57 HB3 -0.01 0.01 -0.19 -0.04 2.03 1.81 2osgA7 MET 57 HG2 -0.00 0.14 -0.03 -0.04 2.63 2.70 2osgA7 MET 57 HG3 -0.00 -0.17 0.06 -0.04 2.56 2.41 2osgA7 MET 57 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2osgA7 SER 58 H -0.01 0.12 0.11 -0.55 8.46 8.14 2osgA7 SER 58 HA -0.01 0.22 0.66 -0.75 4.49 4.60 2osgA7 SER 58 HB2 -0.01 -0.27 0.06 -0.04 3.95 3.69 2osgA7 SER 58 HB3 -0.01 0.07 0.11 -0.04 3.93 4.06 2osgA7 LEU 59 H -0.02 0.25 0.15 -0.55 8.37 8.21 2osgA7 LEU 59 HA -0.05 0.12 0.35 -0.75 4.35 4.01 2osgA7 LEU 59 HB2 -0.04 0.08 0.14 -0.04 1.64 1.78 2osgA7 LEU 59 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.64 2osgA7 LEU 59 HG -0.10 0.00 0.07 -0.04 1.64 1.57 2osgA7 LEU 59 HD13 -0.07 0.02 0.02 -0.04 0.93 0.86 2osgA7 LEU 59 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.67 2osgA7 THR 60 H -0.02 0.10 -0.15 -0.55 8.28 7.66 2osgA7 THR 60 HA -0.02 0.13 0.41 -0.75 4.39 4.15 2osgA7 THR 60 HB -0.01 -0.02 0.02 -0.04 4.32 4.27 2osgA7 THR 60 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 2osgA7 ASP 61 H -0.02 0.04 -0.37 -0.55 8.40 7.51 2osgA7 ASP 61 HA -0.01 0.10 0.44 -0.75 4.63 4.40 2osgA7 ASP 61 HB2 -0.01 -0.11 0.16 -0.04 2.71 2.71 2osgA7 ASP 61 HB3 -0.01 0.09 -0.03 -0.04 2.70 2.70 2osgA7 ALA 62 H -0.02 0.54 -0.12 -0.55 8.40 8.26 2osgA7 ALA 62 HA -0.02 0.08 0.37 -0.75 4.34 4.01 2osgA7 ALA 62 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 2osgA7 ARG 63 H -0.03 0.41 -0.25 -0.55 8.46 8.04 2osgA7 ARG 63 HA -0.03 0.06 0.48 -0.75 4.34 4.10 2osgA7 ARG 63 HB2 -0.03 -0.02 0.04 -0.04 1.90 1.86 2osgA7 ARG 63 HB3 -0.04 0.00 0.10 -0.04 1.80 1.82 2osgA7 ARG 63 HG2 -0.03 0.06 0.27 -0.04 1.67 1.94 2osgA7 ARG 63 HG3 -0.02 0.09 0.02 -0.04 1.67 1.72 2osgA7 ARG 63 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2osgA7 ARG 63 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2osgA7 LYS 64 H -0.02 0.40 -0.24 -0.55 8.42 8.02 2osgA7 LYS 64 HA -0.01 0.03 0.47 -0.75 4.32 4.05 2osgA7 LYS 64 HB2 -0.01 0.24 0.24 -0.04 1.87 2.30 2osgA7 LYS 64 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.75 2osgA7 LYS 64 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 2osgA7 LYS 64 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 2osgA7 LYS 64 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2osgA7 LYS 64 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 2osgA7 LYS 64 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 2osgA7 LYS 64 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2osgA7 LEU 65 H -0.01 0.59 -0.17 -0.55 8.37 8.24 2osgA7 LEU 65 HA -0.01 0.02 0.38 -0.75 4.35 3.99 2osgA7 LEU 65 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 2osgA7 LEU 65 HB3 -0.01 0.10 0.12 -0.04 1.64 1.80 2osgA7 LEU 65 HG -0.00 -0.04 -0.06 -0.04 1.64 1.50 2osgA7 LEU 65 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 2osgA7 LEU 65 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.72 2osgA7 ILE 66 H -0.01 0.35 -0.27 -0.55 8.25 7.76 2osgA7 ILE 66 HA -0.01 0.05 0.41 -0.75 4.18 3.88 2osgA7 ILE 66 HB -0.01 0.08 0.08 -0.04 1.89 1.99 2osgA7 ILE 66 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.37 2osgA7 ILE 66 HG13 -0.02 0.28 0.11 -0.04 1.21 1.55 2osgA7 ILE 66 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2osgA7 ILE 66 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.74 2osgA7 GLU 67 H -0.01 0.33 -0.29 -0.55 8.60 8.08 2osgA7 GLU 67 HA -0.01 0.03 0.40 -0.75 4.29 3.95 2osgA7 GLU 67 HB2 -0.01 0.12 0.22 -0.04 2.09 2.38 2osgA7 GLU 67 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 2osgA7 GLU 67 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2osgA7 GLU 67 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 2osgA7 LYS 68 H -0.01 0.71 -0.04 -0.55 8.42 8.54 2osgA7 LYS 68 HA -0.00 -0.01 0.39 -0.75 4.32 3.94 2osgA7 LYS 68 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.90 2osgA7 LYS 68 HB3 -0.00 0.07 0.07 -0.04 1.79 1.89 2osgA7 LYS 68 HG2 -0.00 -0.02 0.12 -0.04 1.46 1.51 2osgA7 LYS 68 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.38 2osgA7 LYS 68 HD2 -0.00 0.09 -0.27 -0.04 1.69 1.46 2osgA7 LYS 68 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 2osgA7 LYS 68 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2osgA7 LYS 68 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 2osgA7 SER 69 H -0.01 0.28 -0.60 -0.55 8.46 7.59 2osgA7 SER 69 HA -0.00 0.03 0.58 -0.75 4.49 4.34 2osgA7 SER 69 HB2 -0.00 0.15 0.20 -0.04 3.95 4.25 2osgA7 SER 69 HB3 -0.00 -0.08 0.02 -0.04 3.93 3.83 2osgA7 ARG 70 H -0.00 0.33 0.11 -0.55 8.46 8.35 2osgA7 ARG 70 HA -0.00 0.11 0.72 -0.75 4.34 4.41 2osgA7 ARG 70 HB2 -0.00 -0.06 0.02 -0.04 1.90 1.82 2osgA7 ARG 70 HB3 -0.00 0.10 0.02 -0.04 1.80 1.88 2osgA7 ARG 70 HG2 -0.00 0.15 0.13 -0.04 1.67 1.91 2osgA7 ARG 70 HG3 -0.00 -0.05 0.25 -0.04 1.67 1.83 2osgA7 ARG 70 HD2 -0.00 -0.04 0.06 -0.04 3.22 3.20 2osgA7 ARG 70 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 2osgA7 GLY 71 H -0.00 0.23 0.03 -0.55 8.43 8.15 2osgA7 GLY 71 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 2osgA7 GLY 71 HA3 -0.00 0.17 0.88 -0.51 4.01 4.54 2osgA7 LYS 72 H -0.00 0.25 -0.05 -0.55 8.42 8.07 2osgA7 LYS 72 HA 0.00 0.15 0.94 -0.75 4.32 4.66 2osgA7 LYS 72 HB2 0.00 -0.00 -0.08 -0.04 1.87 1.74 2osgA7 LYS 72 HB3 0.00 0.04 -0.02 -0.04 1.79 1.77 2osgA7 LYS 72 HG2 0.00 0.01 -0.03 -0.04 1.46 1.39 2osgA7 LYS 72 HG3 0.00 0.02 0.10 -0.04 1.46 1.54 2osgA7 LYS 72 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2osgA7 LYS 72 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 2osgA7 LYS 72 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 2osgA7 LYS 72 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2osgA7 LEU 73 H 0.00 0.21 0.13 -0.55 8.37 8.17 2osgA7 LEU 73 HA 0.00 0.17 0.92 -0.75 4.35 4.69 2osgA7 LEU 73 HB2 -0.00 0.06 0.03 -0.04 1.64 1.69 2osgA7 LEU 73 HB3 -0.00 0.07 -0.13 -0.04 1.64 1.53 2osgA7 LEU 73 HG 0.00 -0.01 -0.45 -0.04 1.64 1.14 2osgA7 LEU 73 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 2osgA7 LEU 73 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 2osgA7 GLN 74 H 0.00 0.14 0.19 -0.55 8.47 8.25 2osgA7 GLN 74 HA 0.00 0.22 0.87 -0.75 4.36 4.70 2osgA7 GLN 74 HB2 0.00 0.09 0.01 -0.04 2.15 2.21 2osgA7 GLN 74 HB3 0.00 -0.24 0.16 -0.04 2.02 1.91 2osgA7 GLN 74 HG2 0.01 0.05 -0.06 -0.04 2.40 2.36 2osgA7 GLN 74 HG3 0.00 0.07 -0.03 -0.04 2.39 2.39 2osgA7 GLN 74 HE21 0.00 0.08 -0.09 -0.04 6.97 6.92 2osgA7 GLN 74 HE22 0.00 -0.01 -0.13 -0.04 7.69 7.52 2osgA7 LEU 75 H 0.01 0.25 0.17 -0.55 8.37 8.26 2osgA7 LEU 75 HA 0.01 0.25 1.06 -0.75 4.35 4.91 2osgA7 LEU 75 HB2 0.01 -0.00 0.05 -0.04 1.64 1.66 2osgA7 LEU 75 HB3 0.01 0.03 -0.00 -0.04 1.64 1.65 2osgA7 LEU 75 HG 0.01 -0.12 -0.70 -0.04 1.64 0.79 2osgA7 LEU 75 HD13 0.01 0.00 -0.08 -0.04 0.93 0.83 2osgA7 LEU 75 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 2osgA7 VAL 76 H 0.01 0.73 0.39 -0.55 8.24 8.82 2osgA7 VAL 76 HA 0.01 0.24 0.99 -0.75 4.13 4.61 2osgA7 VAL 76 HB 0.01 -0.22 0.11 -0.04 2.12 1.98 2osgA7 VAL 76 HG13 0.01 0.05 -0.03 -0.04 0.97 0.95 2osgA7 VAL 76 HG23 0.01 0.02 -0.21 -0.04 0.95 0.72 2osgA7 VAL 77 H 0.01 0.27 0.20 -0.55 8.24 8.17 2osgA7 VAL 77 HA 0.02 0.08 1.11 -0.75 4.13 4.59 2osgA7 VAL 77 HB 0.02 0.14 0.02 -0.04 2.12 2.27 2osgA7 VAL 77 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.68 2osgA7 VAL 77 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 2osgA7 LEU 78 H 0.02 0.37 0.17 -0.55 8.37 8.38 2osgA7 LEU 78 HA 0.01 0.03 0.65 -0.75 4.35 4.28 2osgA7 LEU 78 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 2osgA7 LEU 78 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 2osgA7 LEU 78 HG 0.01 0.03 -0.20 -0.04 1.64 1.43 2osgA7 LEU 78 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2osgA7 LEU 78 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2osgA7 ARG 79 H 0.00 0.05 0.15 -0.55 8.46 8.11 2osgA7 ARG 79 HA -0.00 0.00 0.30 -0.75 4.34 3.89 2osgA7 ARG 79 HB2 0.00 0.14 -0.38 -0.04 1.90 1.62 2osgA7 ARG 79 HB3 -0.00 -0.08 0.17 -0.04 1.80 1.85 2osgA7 ARG 79 HG2 -0.00 0.02 0.01 -0.04 1.67 1.65 2osgA7 ARG 79 HG3 -0.00 -0.00 0.08 -0.04 1.67 1.70 2osgA7 ARG 79 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.12 2osgA7 ARG 79 HD3 0.00 0.02 -0.12 -0.04 3.22 3.08 2osgA7 ASP 80 H -0.01 0.05 0.11 -0.55 8.40 8.01 2osgA7 ASP 80 HA -0.01 -0.05 0.35 -0.75 4.63 4.17 2osgA7 ASP 80 HB2 -0.01 -0.02 -0.16 -0.04 2.71 2.47 2osgA7 ASP 80 HB3 -0.01 0.15 0.21 -0.04 2.70 3.00 2osgA7 SER 81 H -0.01 0.10 -0.03 -0.55 8.46 7.98 2osgA7 SER 81 HA -0.01 0.06 0.47 -0.75 4.49 4.25 2osgA7 SER 81 HB2 -0.00 0.27 -0.29 -0.04 3.95 3.89 2osgA7 SER 81 HB3 -0.00 -0.08 -0.10 -0.04 3.93 3.70 2osgA7 LEU 82 H -0.01 0.16 0.05 -0.55 8.37 8.03 2osgA7 LEU 82 HA -0.00 0.20 0.87 -0.75 4.35 4.66 2osgA7 LEU 82 HB2 -0.01 -0.05 -0.00 -0.04 1.64 1.54 2osgA7 LEU 82 HB3 -0.01 0.02 -0.00 -0.04 1.64 1.61 2osgA7 LEU 82 HG -0.01 0.04 0.08 -0.04 1.64 1.72 2osgA7 LEU 82 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2osgA7 LEU 82 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2osgA7 GLU 83 H -0.01 0.05 0.08 -0.55 8.60 8.18 2osgA7 GLU 83 HA -0.00 0.25 0.60 -0.75 4.29 4.38 2osgA7 GLU 83 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 2osgA7 GLU 83 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 2osgA7 GLU 83 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 2osgA7 GLU 83 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32